3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfinyl]aniline

C12H15FN4OS — CID 81193145

IUPAC3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfinyl]aniline
SMILESCC(C)n1ncnc1CS(=O)c1ccc(N)cc1F
InChIInChI=1S/C12H15FN4OS/c1-8(2)17-12(15-7-16-17)6-19(18)11-4-3-9(14)5-10(11)13/h3-5,7-8H,6,14H2,1-2H3
InChIKeyXMWQRLXHJHCRIC-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.89
Rot. Bonds4

About 3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfinyl]aniline

3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfinyl]aniline (PubChem CID 81193145) has the molecular formula C12H15FN4OS and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfinyl]aniline
PubChem CID81193145
Molecular FormulaC12H15FN4OS
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfinyl]aniline
SMILESCC(C)n1ncnc1CS(=O)c1ccc(N)cc1F
InChIInChI=1S/C12H15FN4OS/c1-8(2)17-12(15-7-16-17)6-19(18)11-4-3-9(14)5-10(11)13/h3-5,7-8H,6,14H2,1-2H3
InChIKeyXMWQRLXHJHCRIC-UHFFFAOYSA-N
XLogP1.89
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-propyl-4H-1,2,4-triazol-3-yl)methylthio]-3-trifluoromethylaniline
CID 69522213
4-[(1-Cyclopropyltetrazol-5-yl)methylsulfanyl]-3-fluoroaniline
CID 43303467
3-Fluoro-4-[(1-propyltetrazol-5-yl)methylsulfanyl]aniline
CID 43303509
4-[(1-Butyltetrazol-5-yl)methylsulfanyl]-3-fluoroaniline
CID 43303567
4-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-fluoroaniline
CID 43524894
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-fluoroaniline
CID 43524895
4-(difluoromethylsulfonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 61004107
4-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3,5-difluoroaniline
CID 61360222
4-amino-2-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61718350
4-amino-2-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 62117123
4-(difluoromethylsulfonyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline
CID 62119220
4-(difluoromethylsulfonyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]aniline
CID 63330189

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfinyl]aniline?
The IUPAC name of 3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfinyl]aniline (CID 81193145) is 3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfinyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfinyl]aniline?
The canonical SMILES for 3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfinyl]aniline is CC(C)n1ncnc1CS(=O)c1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfinyl]aniline?
The InChIKey is XMWQRLXHJHCRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4OS/c1-8(2)17-12(15-7-16-17)6-19(18)11-4-3-9(14)5-10(11)13/h3-5,7-8H,6,14H2,1-2H3.
What are the key properties of 3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfinyl]aniline?
3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfinyl]aniline has a molecular weight of 282.34 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81193145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).